N-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]benzamide

C18H17Cl3N6O2 — CID 3096090

IUPACN-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]benzamide
SMILESO=C(NC(n1cnc2c(N3CCOCC3)ncnc21)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C18H17Cl3N6O2/c19-18(20,21)17(25-16(28)12-4-2-1-3-5-12)27-11-24-13-14(22-10-23-15(13)27)26-6-8-29-9-7-26/h1-5,10-11,17H,6-9H2,(H,25,28)
InChIKeyLMRBCYJZHSNLLE-UHFFFAOYSA-N
MW455.73 g/mol
LogP2.96
Rot. Bonds4

About N-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]benzamide

N-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]benzamide (PubChem CID 3096090) has the molecular formula C18H17Cl3N6O2 and a molecular weight of 455.73 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]benzamide
PubChem CID3096090
Molecular FormulaC18H17Cl3N6O2
Molecular Weight455.73 g/mol
Exact Mass454.05
IUPAC NameN-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]benzamide
SMILESO=C(NC(n1cnc2c(N3CCOCC3)ncnc21)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C18H17Cl3N6O2/c19-18(20,21)17(25-16(28)12-4-2-1-3-5-12)27-11-24-13-14(22-10-23-15(13)27)26-6-8-29-9-7-26/h1-5,10-11,17H,6-9H2,(H,25,28)
InChIKeyLMRBCYJZHSNLLE-UHFFFAOYSA-N
XLogP2.96
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.73
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]benzamide?
The IUPAC name of N-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]benzamide (CID 3096090) is N-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]benzamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]benzamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]benzamide is O=C(NC(n1cnc2c(N3CCOCC3)ncnc21)C(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of N-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]benzamide?
The InChIKey is LMRBCYJZHSNLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3N6O2/c19-18(20,21)17(25-16(28)12-4-2-1-3-5-12)27-11-24-13-14(22-10-23-15(13)27)26-6-8-29-9-7-26/h1-5,10-11,17H,6-9H2,(H,25,28).
What are the key properties of N-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]benzamide?
N-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]benzamide has a molecular weight of 455.73 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-(6-morpholin-4-ylpurin-9-yl)ethyl]benzamide is sourced from PubChem (CID 3096090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).